[lammps-users] Why do I receive zero values for Molecular Energy in log file?

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1

Dear LAMMPS users:

I am trying to run MD simulation phenol molecules using the Reax forcefield. First, after setting the initial parameters like the periodic boundary conditions, I minimized the configuration. Then, the system was heated up to 300 K using NVT and then I equillibrated the system at that temperature using NVT again. When I see the log file after each of the mentioned stages, I find that the values of Molecular energy and Bond energy are zero, but the Van Der Waals energy and Coulombic energy are nonzero. What's the problem. I appreciate any help regarding this problem.

Thanks.

Farshad Saberi
Mechanical Engineering Department, UAB

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Dear LAMMPS users:

I am trying to run MD simulation phenol molecules using the Reax
forcefield. First, after setting the initial parameters like the
periodic boundary conditions, I minimized the configuration. Then, the
system was heated up to 300 K using NVT and then I equillibrated the
system at that temperature using NVT again. When I see the log file
after each of the mentioned stages, I find that the values of
Molecular energy and Bond energy are zero, but the Van Der Waals
energy and Coulombic energy are nonzero. What's the problem. I

there is no problem. molecular energy is the sum of bond,
angle, dihedral and improper terms. neither of those
are accumulated with reaxx.

cheers,
    axel.

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Reax is a pairwise force field, in LAMMPS lingo. So all energy it
tallies is pairwise.
See the fix reax/bonds command for a way to get more stats out of a
ReaxFF model.

Steve